CID 16076169

[5-[2-(benzotriazol-1-yl)ethyl]tetrazol-2-yl]-(4-nitrophenyl)methanone

Structural Information

Molecular Formula
C16H12N8O3
SMILES
C1=CC=C2C(=C1)N=NN2CCC3=NN(N=N3)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H12N8O3/c25-16(11-5-7-12(8-6-11)24(26)27)23-19-15(18-21-23)9-10-22-14-4-2-1-3-13(14)17-20-22/h1-8H,9-10H2
InChIKey
MCOFONQQZCBDQY-UHFFFAOYSA-N
Compound name
[5-[2-(benzotriazol-1-yl)ethyl]tetrazol-2-yl]-(4-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.10324 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11052 178.9
[M+Na]+ 387.09246 187.4
[M-H]- 363.09596 183.0
[M+NH4]+ 382.13706 184.7
[M+K]+ 403.06640 177.8
[M+H-H2O]+ 347.10050 170.8
[M+HCOO]- 409.10144 197.0
[M+CH3COO]- 423.11709 207.9
[M+Na-2H]- 385.07791 186.0
[M]+ 364.10269 180.0
[M]- 364.10379 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.